data_26879 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26879 _Entry.Title ; Solid-state NMR 13C and 15N chemical shift assignments for AL-09 VL immunoglobulin light chain fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-16 _Entry.Accession_date 2016-08-16 _Entry.Last_release_date 2016-08-17 _Entry.Original_release_date 2016-08-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Dennis Piehl . W. . . 26879 2 Luis Blancas-Mejia . M. . . 26879 3 Marina Ramirez-Alvarado . . . . 26879 4 Chad Rienstra . M. . . 26879 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rienstra group; UIUC' . 26879 2 . 'Ramirez-Alvarado group; Mayo Clinic' . 26879 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26879 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 26879 '15N chemical shifts' 54 26879 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-03-14 2016-08-16 update BMRB 'update entry citation' 26879 1 . . 2017-02-16 2016-08-16 original author 'original release' 26879 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2Q1E 'X-ray diffraction structure of the soluble dimer form of the amyloidogenic light chain protein AL-09' 26879 PDB 2Q20 ; X-ray diffraction structure of the soluble dimer form of the germline counterpart variable light chain protein to AL-09, kI O18/O8 ; 26879 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26879 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27771830 _Citation.Full_citation . _Citation.Title ; Solid-state NMR chemical shift assignments for AL-09 VL immunoglobulin light chain fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 45 _Citation.Page_last 50 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Dennis Piehl . W. . . 26879 1 2 Luis Blancas-Mejia . M. . . 26879 1 3 Marina Ramirez-Alvarado . . . . 26879 1 4 Chad Rienstra . M. . . 26879 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID amyloidosis 26879 1 fibrils 26879 1 immunoglobulin 26879 1 'light chain' 26879 1 protein 26879 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26879 _Assembly.ID 1 _Assembly.Name 'AL-09 VL fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Fibrillated AL-09 VL protein' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'AL-09 VL light chain protein' 1 $AL-09_VL_fibrils A . yes native no no . . . 26879 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AL-09_VL_fibrils _Entity.Sf_category entity _Entity.Sf_framecode AL-09_VL_fibrils _Entity.Entry_ID 26879 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AL-09_VL_fibrils _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; STDIQMTQSPSSLSASVGDR VTITCQASQDINNYLIWYQQ KPGQAPKLLIYDASTLETGV PSRFSGSGSGTEFTFTISSL QPEDLATYHCQQYDNLPYTF GQGTKLEIKR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Variable domain sequence of AL-09 light chain protein. Contains two N-terminal residue purification artifacts, S-1 and T0. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Light chain variable domain (VL)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12121.3024 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP A2NI60 . BRE . . . . . . . . . . . . . . 26879 1 2 yes UNP P01594 . 'Ig kappa chain V-I region AU' . . . . . . . . . . . . . . 26879 1 3 yes PDB 3CDY . 'AL-09 H87Y, immunoglobulin light chain variable domain' . . . . . . . . . . . . . . 26879 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Variable domain of light chain immunoglobulin molecule' 26879 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 SER . 26879 1 2 0 THR . 26879 1 3 1 ASP . 26879 1 4 2 ILE . 26879 1 5 3 GLN . 26879 1 6 4 MET . 26879 1 7 5 THR . 26879 1 8 6 GLN . 26879 1 9 7 SER . 26879 1 10 8 PRO . 26879 1 11 9 SER . 26879 1 12 10 SER . 26879 1 13 11 LEU . 26879 1 14 12 SER . 26879 1 15 13 ALA . 26879 1 16 14 SER . 26879 1 17 15 VAL . 26879 1 18 16 GLY . 26879 1 19 17 ASP . 26879 1 20 18 ARG . 26879 1 21 19 VAL . 26879 1 22 20 THR . 26879 1 23 21 ILE . 26879 1 24 22 THR . 26879 1 25 23 CYS . 26879 1 26 24 GLN . 26879 1 27 25 ALA . 26879 1 28 26 SER . 26879 1 29 27 GLN . 26879 1 30 28 ASP . 26879 1 31 29 ILE . 26879 1 32 30 ASN . 26879 1 33 31 ASN . 26879 1 34 32 TYR . 26879 1 35 33 LEU . 26879 1 36 34 ILE . 26879 1 37 35 TRP . 26879 1 38 36 TYR . 26879 1 39 37 GLN . 26879 1 40 38 GLN . 26879 1 41 39 LYS . 26879 1 42 40 PRO . 26879 1 43 41 GLY . 26879 1 44 42 GLN . 26879 1 45 43 ALA . 26879 1 46 44 PRO . 26879 1 47 45 LYS . 26879 1 48 46 LEU . 26879 1 49 47 LEU . 26879 1 50 48 ILE . 26879 1 51 49 TYR . 26879 1 52 50 ASP . 26879 1 53 51 ALA . 26879 1 54 52 SER . 26879 1 55 53 THR . 26879 1 56 54 LEU . 26879 1 57 55 GLU . 26879 1 58 56 THR . 26879 1 59 57 GLY . 26879 1 60 58 VAL . 26879 1 61 59 PRO . 26879 1 62 60 SER . 26879 1 63 61 ARG . 26879 1 64 62 PHE . 26879 1 65 63 SER . 26879 1 66 64 GLY . 26879 1 67 65 SER . 26879 1 68 66 GLY . 26879 1 69 67 SER . 26879 1 70 68 GLY . 26879 1 71 69 THR . 26879 1 72 70 GLU . 26879 1 73 71 PHE . 26879 1 74 72 THR . 26879 1 75 73 PHE . 26879 1 76 74 THR . 26879 1 77 75 ILE . 26879 1 78 76 SER . 26879 1 79 77 SER . 26879 1 80 78 LEU . 26879 1 81 79 GLN . 26879 1 82 80 PRO . 26879 1 83 81 GLU . 26879 1 84 82 ASP . 26879 1 85 83 LEU . 26879 1 86 84 ALA . 26879 1 87 85 THR . 26879 1 88 86 TYR . 26879 1 89 87 HIS . 26879 1 90 88 CYS . 26879 1 91 89 GLN . 26879 1 92 90 GLN . 26879 1 93 91 TYR . 26879 1 94 92 ASP . 26879 1 95 93 ASN . 26879 1 96 94 LEU . 26879 1 97 95 PRO . 26879 1 98 96 TYR . 26879 1 99 97 THR . 26879 1 100 98 PHE . 26879 1 101 99 GLY . 26879 1 102 100 GLN . 26879 1 103 101 GLY . 26879 1 104 102 THR . 26879 1 105 103 LYS . 26879 1 106 104 LEU . 26879 1 107 105 GLU . 26879 1 108 106 ILE . 26879 1 109 107 LYS . 26879 1 110 108 ARG . 26879 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 26879 1 . THR 2 2 26879 1 . ASP 3 3 26879 1 . ILE 4 4 26879 1 . GLN 5 5 26879 1 . MET 6 6 26879 1 . THR 7 7 26879 1 . GLN 8 8 26879 1 . SER 9 9 26879 1 . PRO 10 10 26879 1 . SER 11 11 26879 1 . SER 12 12 26879 1 . LEU 13 13 26879 1 . SER 14 14 26879 1 . ALA 15 15 26879 1 . SER 16 16 26879 1 . VAL 17 17 26879 1 . GLY 18 18 26879 1 . ASP 19 19 26879 1 . ARG 20 20 26879 1 . VAL 21 21 26879 1 . THR 22 22 26879 1 . ILE 23 23 26879 1 . THR 24 24 26879 1 . CYS 25 25 26879 1 . GLN 26 26 26879 1 . ALA 27 27 26879 1 . SER 28 28 26879 1 . GLN 29 29 26879 1 . ASP 30 30 26879 1 . ILE 31 31 26879 1 . ASN 32 32 26879 1 . ASN 33 33 26879 1 . TYR 34 34 26879 1 . LEU 35 35 26879 1 . ILE 36 36 26879 1 . TRP 37 37 26879 1 . TYR 38 38 26879 1 . GLN 39 39 26879 1 . GLN 40 40 26879 1 . LYS 41 41 26879 1 . PRO 42 42 26879 1 . GLY 43 43 26879 1 . GLN 44 44 26879 1 . ALA 45 45 26879 1 . PRO 46 46 26879 1 . LYS 47 47 26879 1 . LEU 48 48 26879 1 . LEU 49 49 26879 1 . ILE 50 50 26879 1 . TYR 51 51 26879 1 . ASP 52 52 26879 1 . ALA 53 53 26879 1 . SER 54 54 26879 1 . THR 55 55 26879 1 . LEU 56 56 26879 1 . GLU 57 57 26879 1 . THR 58 58 26879 1 . GLY 59 59 26879 1 . VAL 60 60 26879 1 . PRO 61 61 26879 1 . SER 62 62 26879 1 . ARG 63 63 26879 1 . PHE 64 64 26879 1 . SER 65 65 26879 1 . GLY 66 66 26879 1 . SER 67 67 26879 1 . GLY 68 68 26879 1 . SER 69 69 26879 1 . GLY 70 70 26879 1 . THR 71 71 26879 1 . GLU 72 72 26879 1 . PHE 73 73 26879 1 . THR 74 74 26879 1 . PHE 75 75 26879 1 . THR 76 76 26879 1 . ILE 77 77 26879 1 . SER 78 78 26879 1 . SER 79 79 26879 1 . LEU 80 80 26879 1 . GLN 81 81 26879 1 . PRO 82 82 26879 1 . GLU 83 83 26879 1 . ASP 84 84 26879 1 . LEU 85 85 26879 1 . ALA 86 86 26879 1 . THR 87 87 26879 1 . TYR 88 88 26879 1 . HIS 89 89 26879 1 . CYS 90 90 26879 1 . GLN 91 91 26879 1 . GLN 92 92 26879 1 . TYR 93 93 26879 1 . ASP 94 94 26879 1 . ASN 95 95 26879 1 . LEU 96 96 26879 1 . PRO 97 97 26879 1 . TYR 98 98 26879 1 . THR 99 99 26879 1 . PHE 100 100 26879 1 . GLY 101 101 26879 1 . GLN 102 102 26879 1 . GLY 103 103 26879 1 . THR 104 104 26879 1 . LYS 105 105 26879 1 . LEU 106 106 26879 1 . GLU 107 107 26879 1 . ILE 108 108 26879 1 . LYS 109 109 26879 1 . ARG 110 110 26879 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26879 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AL-09_VL_fibrils . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26879 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26879 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AL-09_VL_fibrils . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET12a . . . 26879 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26879 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'AL-09 VL light chain fibrils' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'AL-09 VL fibrils' '[U-13C; U-15N]' . . 1 $AL-09_VL_fibrils . . 50 . . '% w/w' . . . . 26879 1 2 H2O 'natural abundance' . . . . . . 50 . . '% w/w' . . . . 26879 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26879 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 26879 1 temperature 273 . K 26879 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26879 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.116 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26879 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26879 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26879 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details WB _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26879 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details NB _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 26879 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details WB _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 26879 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details WB _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26879 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian InfinityPlus . 600 WB . . 26879 1 2 spectrometer_2 Varian InfinityPlus . 600 NB . . 26879 1 3 spectrometer_3 Varian VNMRS . 750 WB . . 26879 1 4 spectrometer_4 Varian VNMRS . 500 WB . . 26879 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26879 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'NCACX 25 ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26879 1 2 'NCOCX 25 ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26879 1 3 'CANcoCX 25 ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26879 1 4 CANCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26879 1 5 'NCA(CB)CO SPC7' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26879 1 6 'NCOCA SPC7' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26879 1 7 'NCACX 90 ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 26879 1 8 'NCOCX 90 ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 26879 1 9 'CC 40 ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 26879 1 10 'CCC SPC7 + 50 ms DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26879 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26879 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'alkane carbons' . . . . ppm 40.48 external direct 1.0 'in a separate rotor' . . . . 26879 1 N 15 adamantane 'alkane carbons' . . . . ppm 40.48 external indirect 0.403 'in a separate rotor' . . . . 26879 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26879 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 'NCACX 25 ms DARR' . . . 26879 1 2 'NCOCX 25 ms DARR' . . . 26879 1 3 'CANcoCX 25 ms DARR' . . . 26879 1 4 CANCO . . . 26879 1 5 'NCA(CB)CO SPC7' . . . 26879 1 6 'NCOCA SPC7' . . . 26879 1 7 'NCACX 90 ms DARR' . . . 26879 1 8 'NCOCX 90 ms DARR' . . . 26879 1 9 'CC 40 ms DARR' . . . 26879 1 10 'CCC SPC7 + 50 ms DARR' . . . 26879 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 26879 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER C C 13 170.555 0.107 . 1 . . . . -1 S C . 26879 1 2 . 1 1 1 1 SER CA C 13 58.366 0.094 . 1 . . . . -1 S CA . 26879 1 3 . 1 1 1 1 SER CB C 13 64.506 0.092 . 1 . . . . -1 S CB . 26879 1 4 . 1 1 1 1 SER N N 15 35.184 0.089 . 1 . . . . -1 S N . 26879 1 5 . 1 1 2 2 THR C C 13 171.911 0.118 . 1 . . . . 0 T C . 26879 1 6 . 1 1 2 2 THR CA C 13 61.972 0.119 . 1 . . . . 0 T CA . 26879 1 7 . 1 1 2 2 THR CB C 13 71.386 0.134 . 1 . . . . 0 T CB . 26879 1 8 . 1 1 2 2 THR CG2 C 13 19.172 0.147 . 1 . . . . 0 T CG2 . 26879 1 9 . 1 1 2 2 THR N N 15 118.233 0.198 . 1 . . . . 0 T N . 26879 1 10 . 1 1 3 3 ASP C C 13 173.461 0.096 . 1 . . . . 1 D C . 26879 1 11 . 1 1 3 3 ASP CA C 13 51.889 0.125 . 1 . . . . 1 D CA . 26879 1 12 . 1 1 3 3 ASP CB C 13 41.554 0.157 . 1 . . . . 1 D CB . 26879 1 13 . 1 1 3 3 ASP CG C 13 177.332 0.129 . 1 . . . . 1 D CG . 26879 1 14 . 1 1 3 3 ASP N N 15 127.019 0.189 . 1 . . . . 1 D N . 26879 1 15 . 1 1 4 4 ILE CA C 13 60.420 0.104 . 1 . . . . 2 I CA . 26879 1 16 . 1 1 4 4 ILE N N 15 125.001 0.188 . 1 . . . . 2 I N . 26879 1 17 . 1 1 8 8 GLN C C 13 174.775 0.168 . 1 . . . . 6 Q C . 26879 1 18 . 1 1 8 8 GLN CA C 13 56.782 0.092 . 1 . . . . 6 Q CA . 26879 1 19 . 1 1 9 9 SER C C 13 170.672 0.137 . 1 . . . . 7 S C . 26879 1 20 . 1 1 9 9 SER CA C 13 54.596 0.133 . 1 . . . . 7 S CA . 26879 1 21 . 1 1 9 9 SER CB C 13 65.266 0.120 . 1 . . . . 7 S CB . 26879 1 22 . 1 1 9 9 SER N N 15 112.715 0.316 . 1 . . . . 7 S N . 26879 1 23 . 1 1 10 10 PRO C C 13 174.327 0.106 . 1 . . . . 8 P C . 26879 1 24 . 1 1 10 10 PRO CA C 13 62.506 0.197 . 1 . . . . 8 P CA . 26879 1 25 . 1 1 10 10 PRO CB C 13 32.282 0.107 . 1 . . . . 8 P CB . 26879 1 26 . 1 1 10 10 PRO CG C 13 27.745 0.101 . 1 . . . . 8 P CG . 26879 1 27 . 1 1 10 10 PRO CD C 13 50.626 0.122 . 1 . . . . 8 P CD . 26879 1 28 . 1 1 10 10 PRO N N 15 133.950 0.274 . 1 . . . . 8 P N . 26879 1 29 . 1 1 11 11 SER C C 13 174.977 0.139 . 1 . . . . 9 S C . 26879 1 30 . 1 1 11 11 SER CA C 13 57.954 0.185 . 1 . . . . 9 S CA . 26879 1 31 . 1 1 11 11 SER CB C 13 60.376 0.192 . 1 . . . . 9 S CB . 26879 1 32 . 1 1 11 11 SER N N 15 111.532 0.319 . 1 . . . . 9 S N . 26879 1 33 . 1 1 12 12 SER C C 13 171.899 0.108 . 1 . . . . 10 S C . 26879 1 34 . 1 1 12 12 SER CA C 13 58.455 0.107 . 1 . . . . 10 S CA . 26879 1 35 . 1 1 12 12 SER CB C 13 67.094 0.077 . 1 . . . . 10 S CB . 26879 1 36 . 1 1 12 12 SER N N 15 116.593 0.227 . 1 . . . . 10 S N . 26879 1 37 . 1 1 13 13 LEU C C 13 174.759 0.102 . 1 . . . . 11 L C . 26879 1 38 . 1 1 13 13 LEU CA C 13 53.966 0.112 . 1 . . . . 11 L CA . 26879 1 39 . 1 1 13 13 LEU CB C 13 47.236 0.074 . 1 . . . . 11 L CB . 26879 1 40 . 1 1 13 13 LEU CG C 13 28.293 0.087 . 1 . . . . 11 L CG . 26879 1 41 . 1 1 13 13 LEU CD1 C 13 25.736 0.120 . 2 . . . . 11 L CD1 . 26879 1 42 . 1 1 13 13 LEU CD2 C 13 25.285 0.088 . 2 . . . . 11 L CD2 . 26879 1 43 . 1 1 13 13 LEU N N 15 122.729 0.116 . 1 . . . . 11 L N . 26879 1 44 . 1 1 14 14 SER C C 13 173.148 0.111 . 1 . . . . 12 S C . 26879 1 45 . 1 1 14 14 SER CA C 13 56.332 0.122 . 1 . . . . 12 S CA . 26879 1 46 . 1 1 14 14 SER CB C 13 65.637 0.094 . 1 . . . . 12 S CB . 26879 1 47 . 1 1 14 14 SER N N 15 121.642 0.122 . 1 . . . . 12 S N . 26879 1 48 . 1 1 15 15 ALA C C 13 175.852 0.144 . 1 . . . . 13 A C . 26879 1 49 . 1 1 15 15 ALA CA C 13 50.214 0.093 . 1 . . . . 13 A CA . 26879 1 50 . 1 1 15 15 ALA CB C 13 22.740 0.100 . 1 . . . . 13 A CB . 26879 1 51 . 1 1 15 15 ALA N N 15 125.526 0.174 . 1 . . . . 13 A N . 26879 1 52 . 1 1 16 16 SER C C 13 172.919 0.116 . 1 . . . . 14 S C . 26879 1 53 . 1 1 16 16 SER CA C 13 56.129 0.105 . 1 . . . . 14 S CA . 26879 1 54 . 1 1 16 16 SER CB C 13 64.234 0.160 . 1 . . . . 14 S CB . 26879 1 55 . 1 1 16 16 SER N N 15 117.900 0.189 . 1 . . . . 14 S N . 26879 1 56 . 1 1 17 17 VAL C C 13 175.290 0.123 . 1 . . . . 15 V C . 26879 1 57 . 1 1 17 17 VAL CA C 13 60.735 0.126 . 1 . . . . 15 V CA . 26879 1 58 . 1 1 17 17 VAL CB C 13 32.857 0.117 . 1 . . . . 15 V CB . 26879 1 59 . 1 1 17 17 VAL CG1 C 13 22.599 0.065 . 2 . . . . 15 V CG1 . 26879 1 60 . 1 1 17 17 VAL CG2 C 13 20.325 0.164 . 2 . . . . 15 V CG2 . 26879 1 61 . 1 1 17 17 VAL N N 15 129.453 0.368 . 1 . . . . 15 V N . 26879 1 62 . 1 1 18 18 GLY C C 13 171.322 0.115 . 1 . . . . 16 G C . 26879 1 63 . 1 1 18 18 GLY CA C 13 44.805 0.103 . 1 . . . . 16 G CA . 26879 1 64 . 1 1 18 18 GLY N N 15 116.068 0.139 . 1 . . . . 16 G N . 26879 1 65 . 1 1 19 19 ASP C C 13 175.112 0.140 . 1 . . . . 17 D C . 26879 1 66 . 1 1 19 19 ASP CA C 13 50.870 0.101 . 1 . . . . 17 D CA . 26879 1 67 . 1 1 19 19 ASP CB C 13 38.680 0.195 . 1 . . . . 17 D CB . 26879 1 68 . 1 1 19 19 ASP CG C 13 175.340 0.074 . 1 . . . . 17 D CG . 26879 1 69 . 1 1 19 19 ASP N N 15 115.492 0.168 . 1 . . . . 17 D N . 26879 1 70 . 1 1 20 20 ARG C C 13 175.202 0.117 . 1 . . . . 18 R C . 26879 1 71 . 1 1 20 20 ARG CA C 13 55.134 0.124 . 1 . . . . 18 R CA . 26879 1 72 . 1 1 20 20 ARG CB C 13 31.904 0.193 . 1 . . . . 18 R CB . 26879 1 73 . 1 1 20 20 ARG CG C 13 27.378 0.142 . 1 . . . . 18 R CG . 26879 1 74 . 1 1 20 20 ARG N N 15 123.484 0.144 . 1 . . . . 18 R N . 26879 1 75 . 1 1 21 21 VAL C C 13 175.052 0.121 . 1 . . . . 19 V C . 26879 1 76 . 1 1 21 21 VAL CA C 13 60.605 0.136 . 1 . . . . 19 V CA . 26879 1 77 . 1 1 21 21 VAL CB C 13 37.204 0.182 . 1 . . . . 19 V CB . 26879 1 78 . 1 1 21 21 VAL CG1 C 13 22.167 0.096 . 2 . . . . 19 V CG1 . 26879 1 79 . 1 1 21 21 VAL CG2 C 13 21.192 0.051 . 2 . . . . 19 V CG2 . 26879 1 80 . 1 1 21 21 VAL N N 15 125.420 0.121 . 1 . . . . 19 V N . 26879 1 81 . 1 1 22 22 THR C C 13 172.521 0.103 . 1 . . . . 20 T C . 26879 1 82 . 1 1 22 22 THR CA C 13 62.306 0.152 . 1 . . . . 20 T CA . 26879 1 83 . 1 1 22 22 THR CB C 13 71.204 0.124 . 1 . . . . 20 T CB . 26879 1 84 . 1 1 22 22 THR CG2 C 13 20.818 0.053 . 1 . . . . 20 T CG2 . 26879 1 85 . 1 1 22 22 THR N N 15 125.901 0.138 . 1 . . . . 20 T N . 26879 1 86 . 1 1 23 23 ILE C C 13 174.638 0.111 . 1 . . . . 21 I C . 26879 1 87 . 1 1 23 23 ILE CA C 13 60.737 0.102 . 1 . . . . 21 I CA . 26879 1 88 . 1 1 23 23 ILE CB C 13 40.222 0.105 . 1 . . . . 21 I CB . 26879 1 89 . 1 1 23 23 ILE CG1 C 13 27.864 0.075 . 1 . . . . 21 I CG1 . 26879 1 90 . 1 1 23 23 ILE CG2 C 13 16.910 0.057 . 1 . . . . 21 I CG2 . 26879 1 91 . 1 1 23 23 ILE CD1 C 13 13.011 0.099 . 1 . . . . 21 I CD1 . 26879 1 92 . 1 1 23 23 ILE N N 15 129.567 0.099 . 1 . . . . 21 I N . 26879 1 93 . 1 1 24 24 THR C C 13 172.510 0.127 . 1 . . . . 22 T C . 26879 1 94 . 1 1 24 24 THR CA C 13 56.370 0.112 . 1 . . . . 22 T CA . 26879 1 95 . 1 1 24 24 THR CB C 13 69.361 0.074 . 1 . . . . 22 T CB . 26879 1 96 . 1 1 24 24 THR CG2 C 13 19.478 0.074 . 1 . . . . 22 T CG2 . 26879 1 97 . 1 1 24 24 THR N N 15 117.603 0.176 . 1 . . . . 22 T N . 26879 1 98 . 1 1 25 25 CYS C C 13 171.944 0.106 . 1 . . . . 23 C C . 26879 1 99 . 1 1 25 25 CYS CA C 13 53.727 0.087 . 1 . . . . 23 C CA . 26879 1 100 . 1 1 25 25 CYS CB C 13 44.070 0.102 . 1 . . . . 23 C CB . 26879 1 101 . 1 1 25 25 CYS N N 15 127.866 0.115 . 1 . . . . 23 C N . 26879 1 102 . 1 1 26 26 GLN C C 13 171.683 0.127 . 1 . . . . 24 Q C . 26879 1 103 . 1 1 26 26 GLN CA C 13 55.483 0.074 . 1 . . . . 24 Q CA . 26879 1 104 . 1 1 26 26 GLN CB C 13 32.519 0.091 . 1 . . . . 24 Q CB . 26879 1 105 . 1 1 26 26 GLN N N 15 118.309 0.149 . 1 . . . . 24 Q N . 26879 1 106 . 1 1 27 27 ALA C C 13 176.022 0.111 . 1 . . . . 25 A C . 26879 1 107 . 1 1 27 27 ALA CA C 13 49.761 0.103 . 1 . . . . 25 A CA . 26879 1 108 . 1 1 27 27 ALA CB C 13 21.491 0.088 . 1 . . . . 25 A CB . 26879 1 109 . 1 1 27 27 ALA N N 15 123.165 0.085 . 1 . . . . 25 A N . 26879 1 110 . 1 1 28 28 SER C C 13 171.350 0.233 . 1 . . . . 26 S C . 26879 1 111 . 1 1 28 28 SER CA C 13 56.705 0.102 . 1 . . . . 26 S CA . 26879 1 112 . 1 1 28 28 SER CB C 13 66.658 0.114 . 1 . . . . 26 S CB . 26879 1 113 . 1 1 28 28 SER N N 15 110.762 0.202 . 1 . . . . 26 S N . 26879 1 114 . 1 1 29 29 GLN C C 13 173.786 0.131 . 1 . . . . 27 Q C . 26879 1 115 . 1 1 29 29 GLN CA C 13 52.851 0.135 . 1 . . . . 27 Q CA . 26879 1 116 . 1 1 29 29 GLN CB C 13 27.770 0.106 . 1 . . . . 27 Q CB . 26879 1 117 . 1 1 29 29 GLN CG C 13 33.355 0.160 . 1 . . . . 27 Q CG . 26879 1 118 . 1 1 29 29 GLN N N 15 125.328 0.132 . 1 . . . . 27 Q N . 26879 1 119 . 1 1 30 30 ASP C C 13 176.287 0.126 . 1 . . . . 28 D C . 26879 1 120 . 1 1 30 30 ASP CA C 13 53.985 0.147 . 1 . . . . 28 D CA . 26879 1 121 . 1 1 30 30 ASP CB C 13 38.444 0.098 . 1 . . . . 28 D CB . 26879 1 122 . 1 1 30 30 ASP CG C 13 179.769 0.262 . 1 . . . . 28 D CG . 26879 1 123 . 1 1 30 30 ASP N N 15 120.313 0.126 . 1 . . . . 28 D N . 26879 1 124 . 1 1 31 31 ILE C C 13 173.876 0.120 . 1 . . . . 29 I C . 26879 1 125 . 1 1 31 31 ILE CA C 13 60.550 0.111 . 1 . . . . 29 I CA . 26879 1 126 . 1 1 31 31 ILE CB C 13 40.683 0.156 . 1 . . . . 29 I CB . 26879 1 127 . 1 1 31 31 ILE CG1 C 13 27.400 0.128 . 1 . . . . 29 I CG1 . 26879 1 128 . 1 1 31 31 ILE CG2 C 13 18.204 0.171 . 1 . . . . 29 I CG2 . 26879 1 129 . 1 1 31 31 ILE CD1 C 13 13.022 0.062 . 1 . . . . 29 I CD1 . 26879 1 130 . 1 1 31 31 ILE N N 15 124.862 0.222 . 1 . . . . 29 I N . 26879 1 131 . 1 1 32 32 ASN C C 13 174.340 0.078 . 1 . . . . 30 N C . 26879 1 132 . 1 1 32 32 ASN CA C 13 54.026 0.084 . 1 . . . . 30 N CA . 26879 1 133 . 1 1 32 32 ASN CB C 13 36.699 0.147 . 1 . . . . 30 N CB . 26879 1 134 . 1 1 32 32 ASN N N 15 127.540 0.160 . 1 . . . . 30 N N . 26879 1 135 . 1 1 45 45 ALA C C 13 176.577 0.016 . 1 . . . . 43 A C . 26879 1 136 . 1 1 45 45 ALA CA C 13 51.039 0.140 . 1 . . . . 43 A CA . 26879 1 137 . 1 1 45 45 ALA CB C 13 24.095 0.111 . 1 . . . . 43 A CB . 26879 1 138 . 1 1 45 45 ALA N N 15 125.544 0.414 . 1 . . . . 43 A N . 26879 1 139 . 1 1 52 52 ASP C C 13 172.781 0.083 . 1 . . . . 50 D C . 26879 1 140 . 1 1 52 52 ASP CA C 13 56.352 0.074 . 1 . . . . 50 D CA . 26879 1 141 . 1 1 53 53 ALA C C 13 175.831 0.090 . 1 . . . . 51 A C . 26879 1 142 . 1 1 53 53 ALA CA C 13 50.095 0.097 . 1 . . . . 51 A CA . 26879 1 143 . 1 1 53 53 ALA CB C 13 22.786 0.204 . 1 . . . . 51 A CB . 26879 1 144 . 1 1 53 53 ALA N N 15 127.099 0.203 . 1 . . . . 51 A N . 26879 1 145 . 1 1 54 54 SER C C 13 172.994 0.124 . 1 . . . . 52 S C . 26879 1 146 . 1 1 54 54 SER CA C 13 56.161 0.082 . 1 . . . . 52 S CA . 26879 1 147 . 1 1 54 54 SER CB C 13 63.650 0.139 . 1 . . . . 52 S CB . 26879 1 148 . 1 1 54 54 SER N N 15 118.522 0.246 . 1 . . . . 52 S N . 26879 1 149 . 1 1 55 55 THR N N 15 129.318 0.143 . 1 . . . . 53 T N . 26879 1 150 . 1 1 69 69 SER C C 13 177.135 0.121 . 1 . . . . 67 S C . 26879 1 151 . 1 1 69 69 SER CA C 13 54.010 0.093 . 1 . . . . 67 S CA . 26879 1 152 . 1 1 69 69 SER CB C 13 62.602 0.090 . 1 . . . . 67 S CB . 26879 1 153 . 1 1 69 69 SER N N 15 115.766 0.143 . 1 . . . . 67 S N . 26879 1 154 . 1 1 70 70 GLY C C 13 173.647 0.161 . 1 . . . . 68 G C . 26879 1 155 . 1 1 70 70 GLY CA C 13 48.708 0.111 . 1 . . . . 68 G CA . 26879 1 156 . 1 1 70 70 GLY N N 15 121.852 0.234 . 1 . . . . 68 G N . 26879 1 157 . 1 1 71 71 THR C C 13 173.308 0.148 . 1 . . . . 69 T C . 26879 1 158 . 1 1 71 71 THR CA C 13 58.914 0.110 . 1 . . . . 69 T CA . 26879 1 159 . 1 1 71 71 THR CB C 13 71.656 0.108 . 1 . . . . 69 T CB . 26879 1 160 . 1 1 71 71 THR CG2 C 13 23.650 0.140 . 1 . . . . 69 T CG2 . 26879 1 161 . 1 1 71 71 THR N N 15 114.796 0.151 . 1 . . . . 69 T N . 26879 1 162 . 1 1 72 72 GLU CA C 13 57.033 0.058 . 1 . . . . 70 E CA . 26879 1 163 . 1 1 72 72 GLU N N 15 119.916 0.188 . 1 . . . . 70 E N . 26879 1 164 . 1 1 84 84 ASP C C 13 173.523 0.142 . 1 . . . . 82 D C . 26879 1 165 . 1 1 84 84 ASP CA C 13 54.880 0.032 . 1 . . . . 82 D CA . 26879 1 166 . 1 1 85 85 LEU C C 13 176.263 0.116 . 1 . . . . 83 L C . 26879 1 167 . 1 1 85 85 LEU CA C 13 52.190 0.088 . 1 . . . . 83 L CA . 26879 1 168 . 1 1 85 85 LEU CB C 13 42.842 0.084 . 1 . . . . 83 L CB . 26879 1 169 . 1 1 85 85 LEU CG C 13 27.067 0.027 . 1 . . . . 83 L CG . 26879 1 170 . 1 1 85 85 LEU N N 15 122.897 0.081 . 1 . . . . 83 L N . 26879 1 171 . 1 1 86 86 ALA C C 13 176.069 0.112 . 1 . . . . 84 A C . 26879 1 172 . 1 1 86 86 ALA CA C 13 51.638 0.111 . 1 . . . . 84 A CA . 26879 1 173 . 1 1 86 86 ALA CB C 13 24.468 0.063 . 1 . . . . 84 A CB . 26879 1 174 . 1 1 86 86 ALA N N 15 123.848 0.127 . 1 . . . . 84 A N . 26879 1 175 . 1 1 87 87 THR C C 13 173.338 0.075 . 1 . . . . 85 T C . 26879 1 176 . 1 1 87 87 THR CA C 13 58.874 0.095 . 1 . . . . 85 T CA . 26879 1 177 . 1 1 87 87 THR CB C 13 71.756 0.062 . 1 . . . . 85 T CB . 26879 1 178 . 1 1 87 87 THR CG2 C 13 23.560 0.055 . 1 . . . . 85 T CG2 . 26879 1 179 . 1 1 87 87 THR N N 15 106.023 0.188 . 1 . . . . 85 T N . 26879 1 180 . 1 1 96 96 LEU C C 13 171.125 0.101 . 1 . . . . 94 L C . 26879 1 181 . 1 1 96 96 LEU CA C 13 54.575 0.112 . 1 . . . . 94 L CA . 26879 1 182 . 1 1 96 96 LEU CB C 13 41.569 0.142 . 1 . . . . 94 L CB . 26879 1 183 . 1 1 96 96 LEU CG C 13 29.441 0.128 . 1 . . . . 94 L CG . 26879 1 184 . 1 1 96 96 LEU N N 15 125.925 0.277 . 1 . . . . 94 L N . 26879 1 185 . 1 1 97 97 PRO C C 13 175.653 0.130 . 1 . . . . 95 P C . 26879 1 186 . 1 1 97 97 PRO CA C 13 63.286 0.131 . 1 . . . . 95 P CA . 26879 1 187 . 1 1 97 97 PRO CB C 13 32.852 0.122 . 1 . . . . 95 P CB . 26879 1 188 . 1 1 97 97 PRO CG C 13 27.859 0.108 . 1 . . . . 95 P CG . 26879 1 189 . 1 1 97 97 PRO CD C 13 49.184 0.124 . 1 . . . . 95 P CD . 26879 1 190 . 1 1 97 97 PRO N N 15 134.977 0.180 . 1 . . . . 95 P N . 26879 1 191 . 1 1 98 98 TYR C C 13 175.397 0.114 . 1 . . . . 96 Y C . 26879 1 192 . 1 1 98 98 TYR CA C 13 58.141 0.165 . 1 . . . . 96 Y CA . 26879 1 193 . 1 1 98 98 TYR N N 15 129.704 0.270 . 1 . . . . 96 Y N . 26879 1 194 . 1 1 99 99 THR C C 13 173.452 0.121 . 1 . . . . 97 T C . 26879 1 195 . 1 1 99 99 THR CA C 13 61.534 0.213 . 1 . . . . 97 T CA . 26879 1 196 . 1 1 99 99 THR CB C 13 71.892 0.084 . 1 . . . . 97 T CB . 26879 1 197 . 1 1 99 99 THR CG2 C 13 21.832 0.098 . 1 . . . . 97 T CG2 . 26879 1 198 . 1 1 99 99 THR N N 15 124.784 0.118 . 1 . . . . 97 T N . 26879 1 199 . 1 1 100 100 PHE C C 13 176.658 0.131 . 1 . . . . 98 F C . 26879 1 200 . 1 1 100 100 PHE CA C 13 52.724 0.140 . 1 . . . . 98 F CA . 26879 1 201 . 1 1 100 100 PHE CB C 13 38.263 0.106 . 1 . . . . 98 F CB . 26879 1 202 . 1 1 100 100 PHE N N 15 125.180 0.136 . 1 . . . . 98 F N . 26879 1 203 . 1 1 101 101 GLY C C 13 171.943 0.090 . 1 . . . . 99 G C . 26879 1 204 . 1 1 101 101 GLY CA C 13 44.387 0.123 . 1 . . . . 99 G CA . 26879 1 205 . 1 1 101 101 GLY N N 15 112.291 0.213 . 1 . . . . 99 G N . 26879 1 206 . 1 1 102 102 GLN C C 13 176.932 0.115 . 1 . . . . 100 Q C . 26879 1 207 . 1 1 102 102 GLN CA C 13 56.614 0.118 . 1 . . . . 100 Q CA . 26879 1 208 . 1 1 102 102 GLN CB C 13 28.705 0.256 . 1 . . . . 100 Q CB . 26879 1 209 . 1 1 102 102 GLN CG C 13 32.150 0.100 . 1 . . . . 100 Q CG . 26879 1 210 . 1 1 102 102 GLN N N 15 119.671 0.085 . 1 . . . . 100 Q N . 26879 1 211 . 1 1 103 103 GLY C C 13 174.325 0.103 . 1 . . . . 101 G C . 26879 1 212 . 1 1 103 103 GLY CA C 13 46.329 0.141 . 1 . . . . 101 G CA . 26879 1 213 . 1 1 103 103 GLY N N 15 109.396 0.191 . 1 . . . . 101 G N . 26879 1 214 . 1 1 104 104 THR C C 13 173.100 0.117 . 1 . . . . 102 T C . 26879 1 215 . 1 1 104 104 THR CA C 13 65.826 0.128 . 1 . . . . 102 T CA . 26879 1 216 . 1 1 104 104 THR CB C 13 68.849 0.069 . 1 . . . . 102 T CB . 26879 1 217 . 1 1 104 104 THR CG2 C 13 22.013 0.088 . 1 . . . . 102 T CG2 . 26879 1 218 . 1 1 104 104 THR N N 15 120.401 0.128 . 1 . . . . 102 T N . 26879 1 219 . 1 1 105 105 LYS C C 13 173.916 0.082 . 1 . . . . 103 K C . 26879 1 220 . 1 1 105 105 LYS CA C 13 54.746 0.131 . 1 . . . . 103 K CA . 26879 1 221 . 1 1 105 105 LYS CB C 13 35.866 0.042 . 1 . . . . 103 K CB . 26879 1 222 . 1 1 105 105 LYS CG C 13 25.545 0.060 . 1 . . . . 103 K CG . 26879 1 223 . 1 1 105 105 LYS CD C 13 29.793 0.051 . 1 . . . . 103 K CD . 26879 1 224 . 1 1 105 105 LYS CE C 13 42.294 0.071 . 1 . . . . 103 K CE . 26879 1 225 . 1 1 105 105 LYS N N 15 126.508 0.217 . 1 . . . . 103 K N . 26879 1 226 . 1 1 105 105 LYS NZ N 15 34.042 0.192 . 1 . . . . 103 K NZ . 26879 1 227 . 1 1 106 106 LEU C C 13 174.603 0.273 . 1 . . . . 104 L C . 26879 1 228 . 1 1 106 106 LEU CA C 13 53.820 0.135 . 1 . . . . 104 L CA . 26879 1 229 . 1 1 106 106 LEU CB C 13 45.420 0.118 . 1 . . . . 104 L CB . 26879 1 230 . 1 1 106 106 LEU N N 15 126.575 0.241 . 1 . . . . 104 L N . 26879 1 231 . 1 1 107 107 GLU C C 13 173.710 0.127 . 1 . . . . 105 E C . 26879 1 232 . 1 1 107 107 GLU CA C 13 54.125 0.162 . 1 . . . . 105 E CA . 26879 1 233 . 1 1 107 107 GLU CB C 13 31.862 0.068 . 1 . . . . 105 E CB . 26879 1 234 . 1 1 107 107 GLU N N 15 125.883 0.212 . 1 . . . . 105 E N . 26879 1 235 . 1 1 108 108 ILE C C 13 173.953 0.168 . 1 . . . . 106 I C . 26879 1 236 . 1 1 108 108 ILE CA C 13 60.450 0.130 . 1 . . . . 106 I CA . 26879 1 237 . 1 1 108 108 ILE CB C 13 40.227 0.112 . 1 . . . . 106 I CB . 26879 1 238 . 1 1 108 108 ILE CG1 C 13 27.307 0.103 . 1 . . . . 106 I CG1 . 26879 1 239 . 1 1 108 108 ILE CG2 C 13 19.715 0.083 . 1 . . . . 106 I CG2 . 26879 1 240 . 1 1 108 108 ILE CD1 C 13 13.560 0.077 . 1 . . . . 106 I CD1 . 26879 1 241 . 1 1 108 108 ILE N N 15 126.910 0.155 . 1 . . . . 106 I N . 26879 1 242 . 1 1 109 109 LYS N N 15 127.152 0.091 . 1 . . . . 107 K N . 26879 1 stop_ save_